4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate

C18H20N2O7 — CID 146479598

IUPAC4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O7/c1-18(2,3)26-17(24)19-8-9-25-10-13(19)16(23)27-20-14(21)11-6-4-5-7-12(11)15(20)22/h4-7,13H,8-10H2,1-3H3
InChIKeyVLFIQVBWPLAPTL-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.38
Rot. Bonds2

About 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate

4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate (PubChem CID 146479598) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate
PubChem CID146479598
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O7/c1-18(2,3)26-17(24)19-8-9-25-10-13(19)16(23)27-20-14(21)11-6-4-5-7-12(11)15(20)22/h4-7,13H,8-10H2,1-3H3
InChIKeyVLFIQVBWPLAPTL-UHFFFAOYSA-N
XLogP1.38
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Diethyl phthalimidomalonate
CID 79760
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
2-[4-(2,6-dimethyl-4-morpholinyl)-4-oxobutyl]-1H-isoindole-1,3(2H)-dione
CID 18108378
ethyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-1-carboxylate
CID 5309241

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate (CID 146479598) is 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate is CC(C)(C)OC(=O)N1CCOCC1C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate?
The InChIKey is VLFIQVBWPLAPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-18(2,3)26-17(24)19-8-9-25-10-13(19)16(23)27-20-14(21)11-6-4-5-7-12(11)15(20)22/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate has a molecular weight of 376.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-(1,3-dioxoisoindol-2-yl) morpholine-3,4-dicarboxylate is sourced from PubChem (CID 146479598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).